| General Information | |
|---|---|
| ZINC ID | ZINC000040893516 |
| Molecular Weight (Da) | 362 |
| SMILES | c1ccc2ncc(N3CCC(c4nc(C5CCCCC5)no4)CC3)cc2c1 |
| Molecular Formula | C22N4O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.179 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.337 |
| Activity (Ki) in nM | 25.704 |
| Polar Surface Area (PSA) | 55.05 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.93971157 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.79 |
| Xlogp3 | 5 |
| Wlogp | 4.67 |
| Mlogp | 2.95 |
| Silicos-it log p | 4 |
| Consensus log p | 4.08 |
| Esol log s | -5.45 |
| Esol solubility (mg/ml) | 0.00128 |
| Esol solubility (mol/l) | 0.00000354 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 0.000461 |
| Ali solubility (mol/l) | 0.00000127 |
| Ali class | Moderately |
| Silicos-it logsw | -6.57 |
| Silicos-it solubility (mg/ml) | 0.000098 |
| Silicos-it solubility (mol/l) | 0.00000027 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.96 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.456 |
| Logd | 4.292 |
| Logp | 5.519 |
| F (20%) | 0.351 |
| F (30%) | 0.971 |
| Mdck | 1.68E-05 |
| Ppb | 0.9806 |
| Vdss | 2.624 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.414 |
| Cyp1a2-sub | 0.888 |
| Cyp2c19-inh | 0.828 |
| Cyp2c19-sub | 0.119 |
| Cl | 3.789 |
| T12 | 0.087 |
| H-ht | 0.98 |
| Dili | 0.955 |
| Roa | 0.887 |
| Fdamdd | 0.821 |
| Skinsen | 0.944 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.945 |
| Bcf | 2.641 |
| Igc50 | 4.803 |
| Lc50 | 5.178 |
| Lc50dm | 5.61 |
| Nr-ar | 0.071 |
| Nr-ar-lbd | 0.112 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.836 |
| Nr-er | 0.505 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.176 |
| Sr-are | 0.825 |
| Sr-atad5 | 0.841 |
| Sr-hse | 0.735 |
| Sr-mmp | 0.312 |
| Sr-p53 | 0.896 |
| Vol | 380.608 |
| Dense | 0.952 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.652 |
| Synth | 2.416 |
| Fsp3 | 0.5 |
| Mce-18 | 61.333 |
| Natural product-likeness | -1.712 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |